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Nd2CoSi2Tc

Alexandria ALEX

Alex-ID: agm050953471 · Space group: Ibam (#72)

Basic Information

Formula
Nd2CoSi2Tc
Alex-ID
agm050953471
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
240.59
ų
Cell a
8.1056
Å
Cell b
8.1056
Å
Cell c
8.1056
Å
α angle
137.37
°
β angle
137.55
°
γ angle
61.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CoSi2Tc
Nd
4.00 · 33.3%
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.6122
eV/atom
Corrected total energy
-83.1074
eV
Raw total energy
-83.1074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.0187
Total magnetisation
0.0953
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Nd3Si2 NdCoSi Nd(SiTc2)2

Computed at

2024-11-08 23:54:53.362309

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050953471).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm050953471
data_agm050953471
_cell_length_a     8.10565
_cell_length_b     8.10565
_cell_length_c     8.10565
_cell_angle_alpha  137.37421
_cell_angle_beta   137.55486
_cell_angle_gamma  61.72420
_cell_volume       240.58682
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.09410 0.83904 0.25506 1.00000
  Nd2 Nd 0.90590 0.16096 0.74494 1.00000
  Nd3 Nd 0.41603 0.66096 0.75506 1.00000
  Nd4 Nd 0.58397 0.33904 0.24494 1.00000
  Co1 Co 0.50000 0.75000 0.25000 1.00000
  Co2 Co 0.50000 0.25000 0.75000 1.00000
  Si1 Si 0.65121 0.91255 0.73866 1.00000
  Si2 Si 0.17389 0.41255 0.76134 1.00000
  Si3 Si 0.82611 0.58745 0.23866 1.00000
  Si4 Si 0.34879 0.08745 0.26134 1.00000
  Tc1 Tc 0.00000 0.75000 0.75000 1.00000
  Tc2 Tc 0.00000 0.25000 0.25000 1.00000
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